Mrv1652305271900272D          

  9  8  0  0  0  0            999 V2000
   -3.4989    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01397

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
HUAZGNHGCJGYNP-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.440781603226114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl butanoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.9469832033333332

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032599483942176

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propylbutyrate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01397

> <GENERIC_NAME>
propyl butanoate

> <SYNONYMS>
Butyric acid, propyl ester; n-Butyric acid n-propyl ester; n-Propyl butyrate; n-Propyl n-butyrate; Propyl butyrate; propyl bytanoate; Propyl ester of butanoic acid; Propyl n-butyrate; Propylester kyseliny maselne

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